2-(2,4-dichlorophenyl)-2-(1H-imidazol-2-ylmethyl)pent-4-ynenitrile

C15H11Cl2N3 — CID 88812905

IUPAC2-(2,4-dichlorophenyl)-2-(1H-imidazol-2-ylmethyl)pent-4-ynenitrile
SMILESC#CCC(C#N)(Cc1ncc[nH]1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C15H11Cl2N3/c1-2-5-15(10-18,9-14-19-6-7-20-14)12-4-3-11(16)8-13(12)17/h1,3-4,6-8H,5,9H2,(H,19,20)
InChIKeyIHCCSFIIBOVEDZ-UHFFFAOYSA-N
MW304.18 g/mol
LogP3.74
Rot. Bonds4

About 2-(2,4-dichlorophenyl)-2-(1H-imidazol-2-ylmethyl)pent-4-ynenitrile

2-(2,4-dichlorophenyl)-2-(1H-imidazol-2-ylmethyl)pent-4-ynenitrile (PubChem CID 88812905) has the molecular formula C15H11Cl2N3 and a molecular weight of 304.18 g/mol. Its IUPAC name is 2-(2,4-dichlorophenyl)-2-(1H-imidazol-2-ylmethyl)pent-4-ynenitrile.

Molecular Properties

Compound Name2-(2,4-dichlorophenyl)-2-(1H-imidazol-2-ylmethyl)pent-4-ynenitrile
PubChem CID88812905
Molecular FormulaC15H11Cl2N3
Molecular Weight304.18 g/mol
Exact Mass303.03
IUPAC Name2-(2,4-dichlorophenyl)-2-(1H-imidazol-2-ylmethyl)pent-4-ynenitrile
SMILESC#CCC(C#N)(Cc1ncc[nH]1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C15H11Cl2N3/c1-2-5-15(10-18,9-14-19-6-7-20-14)12-4-3-11(16)8-13(12)17/h1,3-4,6-8H,5,9H2,(H,19,20)
InChIKeyIHCCSFIIBOVEDZ-UHFFFAOYSA-N
XLogP3.74
TPSA52.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.18
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)pent-4-ynenitrile
CID 23339888
2-(2,4-dichlorophenyl)-2-prop-2-enylpent-4-enenitrile
CID 117060904
[2-(2,4-dichlorophenyl)-1-(1H-imidazol-2-yl)-3-(1H-1,2,4-triazol-5-yl)propan-2-yl]oxy-trimethylsilane
CID 67743815
2-(2-chlorophenyl)-1-(1H-imidazol-2-yl)-3,3-dimethylbutan-2-ol
CID 70463599
1-chloro-2-(2,4-dichlorophenyl)pent-4-yn-2-ol
CID 13259983
2-(2,4-dichlorophenyl)-4-phenyl-2-(pyridin-3-ylmethyl)hexanenitrile
CID 23047293
5-chloro-2-cyano-N-(1H-imidazol-2-ylmethyl)-N-methylbenzenesulfonamide
CID 64516881
3-chloro-4-(1H-imidazol-2-ylmethylamino)benzonitrile
CID 64532464
(2S)-2-(2,4-dichlorophenyl)-2-fluoropropanenitrile
CID 124567272
3-(1H-imidazol-2-yl)-2-phenyl-2-pyridin-4-ylpropanenitrile
CID 70629696
2-[2-bromo-2-(2-bromo-4-chlorophenyl)ethyl]-1H-imidazole
CID 107991767
2-[2-bromo-2-(5-chloro-2-fluorophenyl)ethyl]-1H-imidazole
CID 61098179

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dichlorophenyl)-2-(1H-imidazol-2-ylmethyl)pent-4-ynenitrile?
The IUPAC name of 2-(2,4-dichlorophenyl)-2-(1H-imidazol-2-ylmethyl)pent-4-ynenitrile (CID 88812905) is 2-(2,4-dichlorophenyl)-2-(1H-imidazol-2-ylmethyl)pent-4-ynenitrile.
What is the SMILES notation for 2-(2,4-dichlorophenyl)-2-(1H-imidazol-2-ylmethyl)pent-4-ynenitrile?
The canonical SMILES for 2-(2,4-dichlorophenyl)-2-(1H-imidazol-2-ylmethyl)pent-4-ynenitrile is C#CCC(C#N)(Cc1ncc[nH]1)c1ccc(Cl)cc1Cl.
What is the InChIKey of 2-(2,4-dichlorophenyl)-2-(1H-imidazol-2-ylmethyl)pent-4-ynenitrile?
The InChIKey is IHCCSFIIBOVEDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11Cl2N3/c1-2-5-15(10-18,9-14-19-6-7-20-14)12-4-3-11(16)8-13(12)17/h1,3-4,6-8H,5,9H2,(H,19,20).
What are the key properties of 2-(2,4-dichlorophenyl)-2-(1H-imidazol-2-ylmethyl)pent-4-ynenitrile?
2-(2,4-dichlorophenyl)-2-(1H-imidazol-2-ylmethyl)pent-4-ynenitrile has a molecular weight of 304.18 g/mol, XLogP of 3.74, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dichlorophenyl)-2-(1H-imidazol-2-ylmethyl)pent-4-ynenitrile is sourced from PubChem (CID 88812905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).